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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Closure of Earth’s Global Seasonal Cycle of Energy Storage

Abstract The global seasonal cycle of energy in Earth’s climate system is quantified using observations and reanalyses. After removing long-term trends, net energy entering and exiting the climate system at the top of the atmosphere (TOA) should agree with the sum of energy entering and exiting the ocean, atmosphere, land, and ice over the course of an average year. Achieving such a balanced budget with observations has been challenging. Disagreements have been attributed previously to sparse observations in the high-latitude oceans. However, limiting the local vertical integration of new global ocean heat content estimates to the depth to which seasonal heat energy is stored, rather than integrating to 2000 m everywhere as done previously, allows closure of the global seasonal energy budget within statistical uncertainties. The seasonal cycle of energy storage is largest in the ocean, peaking in April because ocean area is largest in the Southern Hemisphere and the ocean’s thermal inertia causes a lag with respect to the austral summer solstice. Seasonal cycles in energy storage in the atmosphere and land are smaller, but peak in July and September, respectively, because there is more land in the Northern Hemisphere, and the land has more thermal inertia than the atmosphere. Global seasonal energy storage by ice is small, so the atmosphere and land partially offset ocean energy storage in the global integral, with their sum matching time-integrated net global TOA energy fluxes over the seasonal cycle within uncertainties, and both peaking in April.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Cultivating clarity: understanding the impact of land cost assumptions on biofuel viability

The transition to sustainable energy has increased interest in biofuel production to reduce greenhouse gas emissions, decrease reliance on imported oil, and ensure energy resilience. Here, this study examines the often-overlooked impact of land cost assumptions on the economic viability of biofuel production. Using a discounted cash flow techno-economic framework, we evaluated three land cost scenarios—no land costs, land rental costs, and land purchase costs—across six bioenergy feedstocks (corn, soybeans, switchgrass, miscanthus, poplar, and microalgae) and three biofuel products (corn ethanol, soybean biodiesel, and sustainable aviation fuel) at the county level for the contiguous United States. The analysis reveals substantial variation in minimum fuel selling prices due to these scenarios. High-yield crops like algae showed low sensitivity to land costs, while low-yield crops such as soybeans were highly sensitive. Geographical differences were significant, with minimum fuel selling price increases most pronounced in high-value land regions like the Corn Belt. Case studies further illustrate the influence of local productivity and land costs on economic outcomes across the United States. These findings emphasize the importance of maintaining consistent land cost assumptions in biofuel economic assessments. By quantifying the interplay between land value, crop productivity, and economic feasibility, this study provides essential insights for policymakers and stakeholders to advance sustainable energy solutions.

09 BIOMASS FUELS↗
DOE OSTI2020

Correlation of SWIR imaging with LPBF 304L stainless steel part properties

In the Laser Powder Bed Fusion (LPBF) process, the local thermal history can vary significantly over a part as the heat transfer characteristics and the laser scan path are geometry dependent. The variations introduce the potential for defects that lead to part failure, some of which are difficult to identify non-destructively with common ex-situ evaluation techniques. These defects include significant microstructural and mechanical property differences in the part interiors. In this paper, thermal features are extracted from in-situ Short-Wave Infrared (SWIR) imaging measurements to compile voxel based part representations and understand how the complexities in the thermal history affect part performance. The deviations in thermal features due to different laser processing parameters and complex scan pathing are explored. Empirical correlations are developed to map thermal features with the engineering properties (bulk yield strength, area percentage porosity, and local state) of 304L stainless steel parts manufactured by LPBF. Processing modes (insufficient melting and keyholing) are determined by mapping part property measurements with multiple thermal features. Generating the relationships between thermographic measurements and resulting SLM part properties lays the foundation for in-situ part qualification.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Predicting defects in laser powder bed fusion using in-situ thermal imaging data and machine learning

Variation in the local thermal history during the Laser Powder Bed Fusion (LPBF) process in Additive Manufacturing (AM) can cause micropore defects, which add to the uncertainty of the mechanical properties (e.g., fatigue life, tensile strength) of the built materials. In-situ sensing has been proposed for monitoring the AM process to minimize defects, but successful minimization requires establishing a quantitative relationship between the sensing data and the porosity, which is particularly challenging with a large number of variables (e.g., laser speed, power, scan path, powder property). Physics-based modeling can simulate such an in-situ sensing-porosity relationship, but it is computationally costly. In this work, we develop Machine Learning (ML) models that can use in-situ thermographic data to predict the micropore of LPBF stainless steel materials. This work considers two identified key features from the thermal histories: the time above the apparent melting threshold ($\tau$) and the maximum radiance ( T max ). These features are computed, stored for each voxel in the built material, and then used as inputs. The binary state of each voxel, either defective or normal, is the output. Different ML models are trained and tested for the binary classification task. In addition to using the thermal features of each voxel to predict its own state, the thermal features of neighboring voxels are also included as inputs. This is shown to improve the prediction accuracy, which is consistent with thermal transport physics around each voxel contributing to its final state. Among the models trained, the F1 scores on test sets reach above 0.96 for Random Forests. Feature importance analysis based on the ML models shows that T max is more important to the voxel state than $\tau$ . The analysis also finds that the thermal history of the voxels above the present voxel is more influential than those beneath it. Our study significantly extends the capability of using in-situ thermographic data to predict porosity in LPBF materials. Finally, since ML models are fast, they may play integral roles in the optimization and control of such AM technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Weather effects on the lifecycle of U.S. Department of Defense equipment replacement (WELDER)

Extreme weather has a direct and significant impact on buildings and infrastructure, resulting in billions of dollars of damage each year. This problem continues to grow as climate patterns change and buildings are exposed to new and different hazards than what they were designed to withstand. In order to better plan for the long-range sustainment, restoration, modernization, and eventual recapitalization of these buildings, organizations with large building portfolios, such as the U.S. Department of Defense (DoD), must have an awareness of the risks that these extreme weather events present. This research aimed to develop an approach to estimate condition loss and reduction in service life for the components of a building due to extreme weather hazards, to understand the risks that may be present in certain buildings and building systems. To achieve this objective, a damage association matrix was developed that categorizes climate hazards, the damage modes that they produce, and the individual component types impacted. This damage matrix formally links state-of-the-art climate model output, which provides projections of the probability of various climate hazards with a damage effects model that quantifies the consequence on component-level condition and service life. This method is applied to an actual portfolio of buildings in a particular geographic location and with a pre-defined component inventory that comprises the building. This approach can be aggregated to the system-, facility-, and site-level thus helping support billions of dollars in recapitalization decisions related to restoration/modernization of facilities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A control oriented comprehensive degradation model for battery energy storage system life prediction

In order to ensure that stationary battery energy storage systems (BESSs) provide reliable energy buffering, both for power quality and economic purposes, the degradation must be considered. Cell degradation involves various side reactions and is highly dependent on its operating conditions. To accurately track cell degradation and predict its impact on battery behavior, a comprehensive physics-based degradation model based on an electrolyte phase-enhanced single particle (SP) model is developed. Key degradation physics, namely solid electrolyte interphase (SEI) layer formation and growth, Li plating on the graphite anode, and Mn dissolution on cathode of nickel-cobalt-manganese oxide (NMC622) are considered. The model is validated against experimental capacity data. The results reveal that the deposition rate of both SEI layer and Li metal increase as the charge voltage increases. At the cathode side, the solvent oxidation rate determines the Mn dissolution rate. As a result, the volume fraction of NMC622 in the cathode continually decreases at a gradually increasing rate.

25 ENERGY STORAGE↗
DOE OSTI2021

Evaluating precipitation, streamflow, and inundation forecasting skills during extreme weather events: A case study for an urban watershed

Integrated forecasting systems for precipitation, streamflow, and floodplain inundation are of critical importance in mitigating the impacts of destructive floods caused by extreme weather events. However, the skills of streamflow and floodplain inundation forecasts derived from various Quantitative Precipitation Forecasts (QPF) require a greater level of understanding. In this paper, a set of QPF developed by the National Weather Service (NWS) were used to drive a flood modeling system obtained utilizing offline coupling of a physics-based distributed hydrological model, the Distributed Hydrology Soil and Vegetation Model (DHSVM), and a hydrodynamic model, the Two-dimensional Runoff Inundation Toolkit for Operational Needs (TRITON). This flood modeling system was used to produce forecasts of streamflow and floodplain inundation maps during three major flood events in the Brays Bayou Watershed (Houston, Texas, USA) for a range of QPF durations (6–72 h). Then, to investigate the effects of increasing QPF durations on the forecasts, the forecasting skills of precipitation, streamflow, and floodplain inundation were quantified. The results show that: 1) QPF skills for more intense and sustained events such as hurricanes and tropical storms are higher than for shorter, less intense events; 2) while QPF and streamflow forecasting skills decrease as QPF durations increase, inundation forecasts under longer QPF durations (24 or 72 h) show higher skills; 3) extending the maximum QPF duration in operational hydrologic modeling from 24 h (under normal circumstances) to 72 h (for extreme events) may increase the skills of long lead time forecasts for large-scale events like Hurricane Harvey.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Local prediction of Laser Powder Bed Fusion porosity by short-wave infrared imaging thermal feature porosity probability maps

We report that local thermal history can significantly vary in parts during metal Additive Manufacturing (AM), leading to local defects. However, the sequential layer-by-layer nature of AM facilitates in-situ part voxelmetric observations that can be used to detect and correct these defects for part qualification and quality control. The challenge is to relate this local radiometric data with local defect information to estimate process error likelihood in future builds. This paper uses a Short-Wave Infrared (SWIR) camera to record the temperature history for parts manufactured with Laser Powder Bed Fusion (LPBF) processes. The porosity from a cylindrical specimen is measured by ex-situ micro-computed tomography (μCT). Specimen data from the SWIR camera, combined with the μCT data, are used to generate thermal feature-based porosity probability maps. The porosity predictions made by various SWIR thermal feature-porosity probability maps of a specimen with a complex geometry are scored against the true porosity obtained via μCT. The receiver operating characteristic curves constructed from the predictions for the complex sample demonstrate the porosity probability mapping methodology’s potential for in-situ based porosity detection.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermal Energy Transport in Oxide Nuclear Fuel

To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge as a result of both computational and experimental complexities. Here we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO 2 ), and one advanced fuel candidate material, thorium dioxide (ThO 2 ). In both materials, heat is carried by lattice waves or phonons. Crystalline defects caused by fission events effectively scatter phonons and lead to a degradation in fuel performance over time. Bolstered by new computational and experimental tools, researchers are now developing the foundational work necessary to accurately model and ultimately control thermal transport in advanced nuclear fuels. We begin by reviewing research aimed at understanding thermal transport in perfect single crystals. The absence of defects enables studies that focus on the fundamental aspects of phonon transport. Next, we review research that targets defect generation and evolution. Here the focus is on ion irradiation studies used as surrogates for damage caused by fission products. We end this review with a discussion of modeling and experimental efforts directed at predicting and validating mesoscale thermal transport in the presence of irradiation defects. While efforts in these research areas have been robust, challenging work remains in developing holistic tools to capture and predict thermal energy transport across widely varying environmental conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Efficacy of Stabilizing Calcium Battery Electrolytes through Salt-Directed Coordination Change

Achieving practical, high-energy-density calcium batteries requires controlling the stability of Ca 2+ electrolytes during calcium metal cycling. Because of the highly reactive nature of calcium, most typical electrolyte constituents are unstable, leading to electrode passivation and low Coulombic efficiency. Among various commercially available salts, calcium bis(trifluoromethylsulfonyl)imide (Ca(TFSI) 2 ) is attractive because of its oxidative stability and high solubility in a variety of solvents. However, this salt does not allow for calcium metal plating, and it has been proposed that TFSI – instability induced by Ca 2+ coordination is to blame. In this work, we test the ability of strongly coordinating Ca 2+ cosalts such as halides and borohydrides to displace TFSI – from the first coordination shell of Ca 2+ and thereby stabilize TFSI-based electrolytes to enable calcium plating. Through spectroscopic analysis, we find that the effectiveness of these cosalts at displacing the TFSI – anion is dependent on the solvent’s coordination strength toward Ca 2+ . Surprisingly, electrochemical calcium deposition behavior is not correlated to the population of bound or free TFSI – . Instead, the nature of the coordination interaction between Ca 2+ and the cosalt anion is more important for determining stability. Our findings indicate that TFSI – anions are inherently unstable during calcium deposition even in the nominally free state. Furthermore, strategies aimed at eliminating the interactions of these anions with the electrode surface via interface/interphase design are required.

25 ENERGY STORAGE↗
DOE OSTI2023

Calcium Cosalt Addition to Alter the Cation Solvation Structure and Enhance the Ca Metal Anode Performance

Accessing the energy density and sustainability of calcium metal batteries requires mastering reversible calcium electrodeposition through electrolyte design. Several electrolytes support reversible, ambient temperature deposition but at utilization and rate too low for practical applications. These challenges stem from solvation structures characterized by either high barriers for cation desolvation or thermodynamic instability, leading to parasitic decomposition of the salt and solvent. The optimal solvation structure for the effective delivery of calcium to the electrode interface is not known. In this work, we show that adding a relatively small amount of a weakly associating calcium salt (calcium carba-closo-dodecaborate) to an otherwise strongly associated solution (calcium borohydride in tetrahydrofuran) produces a surprising population of fully solvent-coordinated Ca2+ cations in the form of solvent-separated ion pairs (SSIPs). We further demonstrate that the formation of these SSIPs beneficially impacts the kinetics and thermodynamics of calcium electrodeposition, revealing the unexpected finding that direct coordination of Ca2+ by the BH4– anion limits the electrodeposition process. These findings reveal how the competition between solvent and anion coordination to Ca2+ affects calcium deposition kinetics and cycling stability, setting the stage for a new calcium electrolyte design based on mixed anion electrolytes.

Landers, Alan T.↗
DOE OSTI2026

Grand Challenges and Opportunities in Stimulated Dynamic and Resonant Catalysis

Traditional heterogeneous catalysis is constrained by kinetic and thermodynamic limits, such as the Sabatier principle and reaction equilibrium. Dynamic and resonant catalysts hold promise to overcome these limitations by actively oscillating a catalyst’s physical or electronic structure at the time scale of the catalytic cycle, allowing programmable control over reaction pathways, and leading to improved rate and selectivity. External stimuli such as temperature swing, mechanical strain, electric charge, and light can perturb catalyst surfaces in different ways, altering adsorbate coverage, binding energies, and transition states beyond what steady-state catalysis allows. This work surveys the current state of dynamic catalysis, introduces the concept of “ stimulando ” characterization for observing transient dynamics, and outlines key modeling, mechanistic, and benchmarking strategies to advance the field toward improved chemical transformation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Oxidation State and Surface Reconstruction of Cu under CO 2 Reduction Conditions from In Situ X-ray Characterization

The electrochemical CO 2 reduction reaction (CO 2 RR) using Cu-based catalysts holds great potential for producing valuable multi-carbon products from renewable energy. However, the chemical and structural state of Cu catalyst surfaces during the CO 2 RR remains a matter of debate. In this paper, we show the structural evolution of the near-surface region of polycrystalline Cu electrodes under in situ conditions through a combination of grazing incidence X-ray absorption spectroscopy (GIXAS) and X-ray diffraction (GIXRD). The in situ GIXAS reveals that the surface oxide layer is fully reduced to metallic Cu before the onset potential for CO 2 RR, and the catalyst maintains the metallic state across the potentials relevant to the CO 2 RR. We also find a preferential surface reconstruction of the polycrystalline Cu surface toward (100) facets in the presence of CO 2 . Quantitative analysis of the reconstruction profiles reveals that the degree of reconstruction increases with increasingly negative applied potentials, and it persists when the applied potential returns to more positive values. These findings show that the surface of Cu electrocatalysts is dynamic during the CO 2 RR, and emphasize the importance of in situ characterization to understand the surface structure and its role in electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electrochemically Determined and Structurally Justified Thermochemistry of H atom Transfer on Ti-Oxo Nodes of the Colloidal Metal–Organic Framework Ti-MIL-125

Titanium dioxide (TiO 2 ) has long been employed as (photo)electrodes for reactions relevant to energy storage and renewable energy synthesis. Proton-coupled electron transfer (PCET) reactions with equimolar amounts of protons and electrons at the TiO 2 surface or within the bulk structure lie at the center of these reactions. Because a proton and an electron are thermochemically equivalent to an H-atom, these reactions are essentially H-atom transfer reactions. Thermodynamics of H-atom transfer has a complex dependence on the synthetic protocol and chemical history of the electrode, the reaction medium, and many others; together, these complications preclude the understanding of the H-atom transfer thermochemistry with atomic-level structural knowledge. Herein, we report our success in employing open-circuit potential (E OCP ) measurements to quantitatively determine the H-atom transfer thermochemistry at structurally well-defined Ti-oxo clusters within a colloidally stabilized metal–organic framework (MOFs), Ti-MIL-125. The free energy to transfer H-atom, Ti 3+ O–H bond dissociation free energy (BDFE), was measured to be 68(2) kcal mol -1 . To the best of our understanding, this is the first report on using E OCP measurements to quantify thermochemistry on any MOFs. The proton topology, the structural change upon the redox reaction, and BDFE values were further quantitatively corroborated using computational simulations. Furthermore, comparisons of the E OCP -derived BDFEs of Ti-MIL-125 to similar parameters in the literature suggest that E OCP should be the preferred method for quantitatively accurate BDFE calculations. Here, the reported success in employing E OCP for nanosized Ti- MIL-125 should lay the ground for thermochemical measurements of other colloidal systems, which are otherwise challenging. Implications of these measurements on Ti-MIL-125 as an H-atom acceptor in chemical reactions and comparisons with other MOFs/metal oxides are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Proton, Electron, and Hydrogen-Atom Transfer Thermodynamics of the Metal–Organic Framework, Ti-MIL-125, Are Intrinsically Correlated to the Structural Disorder

Interfacial charge transfer reactions involving protons and/or electrons are fundamental to heterogeneous catalysis and many other reactions relevant to energy, chemical, and biological sectors. Metal–organic frameworks (MOFs) with redox-active metal-oxo nodes have emerged as candidate materials to examine these reactions with near-atomic-level precision, given their crystalline nature. Here, we employed a colloidally stable, Ti-based MOF, Ti-MIL-125, with different crystal sizes to examine catalytically relevant charge transfer thermodynamics. The Ti 8 (μ 2 -O) 8 (μ 2 -OH) 4 nodes structurally mimic TiO 2 , which has shown some PCET reactivity toward reactions of H 2 , O 2 , and others. In this report, we have demonstrated that a change in crystal size induces different amounts of structural disorder to the Ti-oxo node, further changing the thermodynamics of proton/electron/hydrogen-atom transfer reactions. Using electrochemical open-circuit potential (E OCP ) measurements, we have determined that all crystallites undergo a 1H + /1e – redox reaction, which, given the stoichiometry, can be considered as a net H atom transfer (HAT) reaction. The thermodynamics of this HAT reaction, the Ti 3+ O–H bond dissociation free energy (BDFE), was dependent on the crystal size of the MOF, as the decrease in crystal size induced more structural disorder. Our computational calculations have indicated that this difference in BDFE is due to a local change in the geometry of Ti cations, rather than the commonly invoked defects, such as the “missing-linker” defect sites. Individual proton/electron transfer (PT/ET) thermodynamics were also highly dependent on the crystal sizes. These were probed using pK a or band gaps (E g ), respectively. These findings suggest that, particularly when MOFs are nanosized with a large amount of structural disorder, they should no longer be considered “true” single-site catalysts; this is an implicit, but widespread assumption within the MOF-based catalysis field. Implications of these findings will be contrasted with structurally similar metal oxides like TiO 2 and other redox-active MOFs.

Bond dissociation free energy↗
DOE OSTI2025

Toward an Understanding of Linear Scaling Relations through Energy Decomposition Analysis

The discovery of linear scaling relations has fundamentally changed the field of heterogeneous catalysis. The scaling relations have been rationalized based on the d-band theory, specifically a separation of sp and d electron contributions to adsorption energies. Within the framework of energy decomposition analysis, a full understanding of such a separation would require one to further break down the adsorption energy into distinct energy components such as electrostatics, polarization, charge transfer, and van der Waals interactions, and to examine the sp and d contributions to each of them. As a step in this direction, we analyzed the interaction energy between CH x (x = 1–4) adsorbates and fcc(100) transition metal surfaces (M = Cu, Ag, Au, Rh, and Pt), with the surfaces represented both as slabs in plane-wave density functional theory (pw-DFT) calculations and as atomic clusters in atomic-orbital basis density functional theory (ao-DFT) calculations. Through an absolutely localized molecular orbital (ALMO) based energy decomposition analysis of the ao-DFT adsorption energy, each of the interaction energy components (electrostatics, polarization, van der Waals, and charge transfer) was found to follow its own scaling relations, with an intricate interplay among these energy components yielding the overall scaling relations for the total adsorption energies. Using the recently introduced ALMO-based polarization and charge-transfer analysis schemes, we further dissected polarization into metal surface and adsorbate contributions, and charge transfer into metal → adsorbate and adsorbate → metal contributions. The contributions from the sp and d electrons of the metal to these terms were further quantified, and the dominant role of the metal d electrons was reaffirmed. These results shed light on how CHx adsorbates interact with metal surfaces and further reveal the physical origin of the scaling relations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Can We Better Constrain the Timing of GNAIW/UNADW Variability in the Western Equatorial Atlantic and Its Relationship to Climate Change During the Last Deglaciation?

We have revisited the well-trod VM28-122 core retrieved from the deep Colombian Basin, which includes sediments that reflect modern Upper North Atlantic Deep Water and extends through the last deglaciation into the last glacial period when the site was bathed in Glacial North Atlantic Intermediate Water. Here, we leverage the nearby Cariaco Basin's surface water radiocarbon reconstruction (reservoir age, and ΔR) on the IntCal20 timescale to recast the period of the last deglaciation with a newly constrained age model. Based on the revised age model, we observe that the multimillennial decrease in benthic δ 13 C and B/Ca (which record δ 13 C of dissolved inorganic carbon and Δ[CO 3 –2 ], respectively) began at 18,100 ± 240 (95% CI) calibrated years BP, synchronous with Termination 1, as identified by changes in the Antarctic Ice Sheet composite and by the onset of rapid glacier recession in the Southern Hemisphere (Denton et al., 2010, https://doi.org/10.1126/science.1184119; Denton et al., 2021, https://10.1016/j.quascirev.2020.106771). The beginning of the decrease in benthic δ 18 O is concurrent with the changes in carbon chemistry or at most, a few hundred years later. It is no later than 17,700 ± 300 (95% CI) yrs BP in our record, at the putative start of Heinrich Stadial 1. With sufficient data density (more than 2–3 control points per kyr) and an independent record of past surface water radiocarbon variations, it is possible to achieve late glacial and deglacial chronologies with fidelities similar to those of ice cores. Furthermore, doing so in more oceanographic locations should shed light more broadly on the mechanisms instrumental to abrupt climate change.

58 GEOSCIENCES↗